Try beta.chemspider
- 3 of 3 defined stereocentres
N-Acetyl-L-seryl-L-norvalyl-L-valine
CCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)C
InChI=1S/C15H27N3O6/c1-5-6-10(13(21)18-12(8(2)3)15(23)24)17-14(22)11(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,22)(H,18,21)(H,23,24)/t10-,11-,12-/m0/s1
XNEGBBIMDWIDEO-SRVKXCTJSA-N
CSID:8696843, http://www.chemspider.com/Chemical-Structure.8696843.html (accessed 22:25, Jun 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.42 (Adapted Stein & Brown method) Melting Pt (deg C): 283.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-018 (Modified Grain method) Subcooled liquid VP: 3.43E-015 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 324.2 log Kow used: -0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.645E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -20.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4450 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7978 (weeks ) Biowin4 (Primary Survey Model) : 4.4807 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3540 Biowin6 (MITI Non-Linear Model): 0.1568 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4517 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.57E-013 Pa (3.43E-015 mm Hg) Log Koa (Koawin est ): 20.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.56E+006 Octanol/air (Koa) model: 8.85E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.5411 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.120 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.93 Log Koc: 1.277 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.00 (estimated) Volatilization from Water: Henry LC: 6.79E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.603E+019 hours (6.677E+017 days) Half-Life from Model Lake : 1.748E+020 hours (7.284E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.42e-007 4.24 1000 Water 38.5 360 1000 Soil 61.5 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 582 hr
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